-*- mode: outline -*- * Usual configuration: ./configure && make Options can be passed - see config_examples.txt for more information. * Correctness test: make check Verbose variant: make check VERBOSE=1 * Benchmark (compiler/architecture): Following command will run longer and more memory-consuming tests: make check RUN_BENCHMARK=1 or even make check RUN_BENCHMARK=1 VERBOSE=1 TMPDIR=/scratch These tests are synthetic and may not be 100% reliable. In particular, load balancing in the parallelization is known to be a problem. More realistic benchmark can be achieved by running for i in 1 2 3 4; do env OMP_NUM_THREADS=$i time source/ergo params/b3lyp.ego done This runs an actual calculation. time will print total execution time but also times spent in different parts of the calulcation is of interest for the developers. For practical performance, the sum of the numbers in the row matters, and the last row is most representative for actual calculations. * Source documentation Just run doxygen and check out documentation/html/index.html * TD-DFT interface Untested. source/tddft/tddft_test mol/h2.mol 3-21G SVWN5 for i in overlap D H1; do echo $i; ./txt 4 2 ${i}.bin; done; for i in xc Coulomb; do ./txt 4 4 ${i}.bin; done; echo dipole; ./txt 4 3 dipole.bin * Needed for configure & make c++ compiler The BLAS and LAPACK linear algebra libraries are needed unless the --enable-linalgebra-templates configure flag is used. The bc calculator program is needed by some of the test scripts. Additional programs may be needed to compile the code after modifications: autoconf automake If you wish to modify the input parser stuff, yacc (or bison) and flex are also needed.